acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine

C27H43N7OS — CID 156843354

About acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine

acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine (PubChem CID 156843354) has the molecular formula C27H43N7OS and a molecular weight of 513.76 g/mol. Its IUPAC name is acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine
• PubChem CID: 156843354
• Molecular Formula: C27H43N7OS
• Molecular Weight: 513.76 g/mol
• Exact Mass: 513.32
• IUPAC Name: acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine
• SMILES: CC.CC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)CN(Sc1ccccc1C)C2
• InChI: InChI=1S/C18H23N5OS.C5H11N.C2H3N.C2H6/c1-13-5-3-4-6-16(13)25-23-11-14-15(12-23)20-18(24-2)21-17(14)22-9-7-19-8-10-22;1-6-4-2-3-5-6;1-2-3;1-2/h3-6,19H,7-12H2,1-2H3;2-5H2,1H3;1H3;1-2H3
• InChIKey: ZCDSLZKSVQSDAD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 80.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.76
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine?

The IUPAC name of acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine (CID 156843354) is acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine?

The canonical SMILES for acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine is CC.CC#N.CN1CCCC1.COc1nc2c(c(N3CCNCC3)n1)CN(Sc1ccccc1C)C2.

What is the InChIKey of acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine?

The InChIKey is ZCDSLZKSVQSDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS.C5H11N.C2H3N.C2H6/c1-13-5-3-4-6-16(13)25-23-11-14-15(12-23)20-18(24-2)21-17(14)22-9-7-19-8-10-22;1-6-4-2-3-5-6;1-2-3;1-2/h3-6,19H,7-12H2,1-2H3;2-5H2,1H3;1H3;1-2H3.

What are the key properties of acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine?

acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 513.76 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;ethane;2-methoxy-6-(2-methylphenyl)sulfanyl-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 156843354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).